MMsINC Database Search


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MMsINC code: MMs00920966

Type: Tautomer
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1Nc1ccccc1C

InChI:

InChI=1/C21H18ClN3/c1-14-6-3-4-8-18(14)23-21-19(16-9-11-17(22)12-10-16)24-20-15(2)7-5-13-25(20)21/h3-13,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.118 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -5.85419	SlogP: 6.14312	Reactive groups: 0

Topological Properties
Globularity: 0.144311	Sterimol/B1: 2.2989	Sterimol/B2: 4.04137	Sterimol/B3: 6.07869
Sterimol/B4: 9.37507	Sterimol/L: 13.273

Surface and Volume Properties
Accessible surface: 600.44	Positive charged surface: 307.999	Negative charged surface: 292.44	Volume: 337.375
Hydrophobic surface: 586.662	Hydrophilic surface: 13.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00920965
CHEMDIV-ZINC03911581